REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1twh_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.394 176.600 -0.344 0.000 0.988 72 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 72 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 73 A N 1.192 123.431 122.820 -0.968 0.000 2.772 73 A HA -0.137 4.183 4.320 -0.000 0.000 0.429 73 A C -0.210 177.072 177.584 -0.503 0.000 2.005 73 A CA 0.428 51.772 52.037 -1.156 0.000 2.277 73 A CB -0.257 18.378 19.000 -0.608 0.000 1.431 73 A HN 0.437 nan 8.150 nan 0.000 0.587 74 I N 3.419 123.767 120.570 -0.371 0.000 2.569 74 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 74 I C -2.101 173.937 176.117 -0.132 0.000 1.088 74 I CA -1.907 59.274 61.300 -0.198 0.000 1.047 74 I CB 1.855 39.772 38.000 -0.137 0.000 1.237 74 I HN 0.638 nan 8.210 nan 0.000 0.421 75 P HA 0.135 nan 4.420 nan 0.000 0.271 75 P C 0.591 177.825 177.300 -0.110 0.000 1.216 75 P CA -0.335 62.709 63.100 -0.094 0.000 0.776 75 P CB 1.176 32.831 31.700 -0.074 0.000 0.881 76 K N 1.360 121.684 120.400 -0.126 0.000 2.189 76 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 76 K C 0.450 176.951 176.600 -0.165 0.000 1.046 76 K CA 1.530 57.708 56.287 -0.182 0.000 0.928 76 K CB -0.059 32.328 32.500 -0.188 0.000 0.720 76 K HN 0.442 nan 8.250 nan 0.000 0.458 77 D N -0.618 119.718 120.400 -0.108 0.000 2.478 77 D HA 0.076 4.716 4.640 -0.000 0.000 0.269 77 D C 0.155 176.417 176.300 -0.064 0.000 1.232 77 D CA 0.109 54.060 54.000 -0.082 0.000 1.059 77 D CB 0.772 41.538 40.800 -0.057 0.000 1.104 77 D HN 0.165 nan 8.370 nan 0.000 0.566 78 Q N -1.608 118.171 119.800 -0.035 0.000 2.264 78 Q HA -0.289 4.051 4.340 -0.000 0.000 0.207 78 Q C -0.341 175.659 176.000 -0.001 0.000 0.702 78 Q CA 1.085 56.878 55.803 -0.016 0.000 1.411 78 Q CB -0.698 28.024 28.738 -0.026 0.000 1.717 78 Q HN 0.333 nan 8.270 nan 0.000 0.683 79 R N -0.823 119.670 120.500 -0.013 0.000 2.623 79 R HA 0.232 4.572 4.340 -0.000 0.000 0.271 79 R C 0.899 177.291 176.300 0.155 0.000 1.043 79 R CA 0.877 57.014 56.100 0.062 0.000 1.083 79 R CB 0.409 30.706 30.300 -0.005 0.000 0.974 79 R HN 0.310 nan 8.270 nan 0.000 0.436 80 A N 1.842 124.775 122.820 0.188 0.000 2.312 80 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 80 A C 0.581 178.262 177.584 0.161 0.000 1.256 80 A CA -0.020 52.109 52.037 0.153 0.000 0.966 80 A CB 0.449 19.500 19.000 0.086 0.000 1.053 80 A HN 0.633 nan 8.150 nan 0.000 0.510 81 T N 2.091 116.761 114.554 0.193 0.000 2.748 81 T HA 0.364 4.714 4.350 -0.000 0.000 0.304 81 T C 0.630 175.302 174.700 -0.047 0.000 1.041 81 T CA 0.606 62.761 62.100 0.092 0.000 1.033 81 T CB 0.420 69.388 68.868 0.166 0.000 0.995 81 T HN 0.475 nan 8.240 nan 0.000 0.536 82 T N 2.963 117.408 114.554 -0.181 0.000 2.900 82 T HA 0.173 4.523 4.350 -0.000 0.000 0.307 82 T C -1.475 172.933 174.700 -0.486 0.000 1.065 82 T CA -1.195 60.801 62.100 -0.173 0.000 1.105 82 T CB 0.477 69.282 68.868 -0.105 0.000 0.979 82 T HN 0.426 nan 8.240 nan 0.000 0.544 83 P HA 0.045 nan 4.420 nan 0.000 0.235 83 P C -0.160 176.925 177.300 -0.358 0.000 1.177 83 P CA 0.332 63.176 63.100 -0.427 0.000 0.785 83 P CB 0.102 31.736 31.700 -0.110 0.000 0.885 84 Y N 0.108 120.278 120.300 -0.217 0.000 2.336 84 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 84 Y C 1.660 177.446 175.900 -0.191 0.000 1.211 84 Y CA -0.437 57.570 58.100 -0.155 0.000 1.346 84 Y CB 0.135 38.529 38.460 -0.110 0.000 1.271 84 Y HN -0.173 nan 8.280 nan 0.000 0.538 85 M N 3.244 122.847 119.600 0.005 0.000 2.252 85 M HA 0.034 4.514 4.480 -0.000 0.000 0.348 85 M C 0.282 176.572 176.300 -0.017 0.000 1.334 85 M CA 0.015 55.299 55.300 -0.026 0.000 1.071 85 M CB 0.352 32.946 32.600 -0.010 0.000 1.763 85 M HN 0.880 nan 8.290 nan 0.000 0.452 86 T N 1.629 116.161 114.554 -0.037 0.000 2.899 86 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 86 T C 1.060 175.701 174.700 -0.098 0.000 1.033 86 T CA -0.547 61.524 62.100 -0.049 0.000 1.084 86 T CB 0.919 69.798 68.868 0.019 0.000 0.979 86 T HN 0.851 nan 8.240 nan 0.000 0.532 87 K N 1.025 121.284 120.400 -0.234 0.000 2.160 87 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 87 K C 1.461 177.874 176.600 -0.312 0.000 1.047 87 K CA 1.871 57.954 56.287 -0.339 0.000 0.930 87 K CB -0.778 31.426 32.500 -0.494 0.000 0.720 87 K HN 0.781 nan 8.250 nan 0.000 0.450 88 Y N 1.486 121.782 120.300 -0.006 0.000 2.263 88 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 88 Y C 2.276 178.177 175.900 0.002 0.000 1.130 88 Y CA 1.084 59.184 58.100 -0.001 0.000 1.179 88 Y CB -0.063 38.397 38.460 0.000 0.000 0.998 88 Y HN 0.161 nan 8.280 nan 0.000 0.532 89 E N 0.352 120.617 120.200 0.108 0.000 2.015 89 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 89 E C 2.248 178.872 176.600 0.040 0.000 0.991 89 E CA 0.889 57.329 56.400 0.066 0.000 0.802 89 E CB -0.174 29.547 29.700 0.035 0.000 0.759 89 E HN 0.273 nan 8.360 nan 0.000 0.447 90 R N 0.624 121.131 120.500 0.013 0.000 2.119 90 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 90 R C 2.120 178.428 176.300 0.014 0.000 1.146 90 R CA 1.667 57.770 56.100 0.004 0.000 0.962 90 R CB -0.247 30.041 30.300 -0.020 0.000 0.863 90 R HN 0.176 nan 8.270 nan 0.000 0.442 91 A N 0.198 123.029 122.820 0.019 0.000 2.014 91 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 91 A C 2.104 179.714 177.584 0.044 0.000 1.163 91 A CA 1.223 53.277 52.037 0.029 0.000 0.652 91 A CB -0.326 18.696 19.000 0.037 0.000 0.808 91 A HN 0.389 nan 8.150 nan 0.000 0.449 92 R N -0.171 120.363 120.500 0.057 0.000 2.080 92 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 92 R C 1.771 178.097 176.300 0.044 0.000 1.107 92 R CA 1.029 57.160 56.100 0.053 0.000 0.980 92 R CB -0.430 29.907 30.300 0.062 0.000 0.879 92 R HN 0.477 nan 8.270 nan 0.000 0.439 93 I N 0.860 121.455 120.570 0.042 0.000 2.069 93 I HA -0.377 3.793 4.170 -0.000 0.000 0.237 93 I C 2.119 178.260 176.117 0.039 0.000 1.053 93 I CA 1.641 62.965 61.300 0.040 0.000 1.311 93 I CB -0.424 37.597 38.000 0.036 0.000 1.030 93 I HN 0.232 nan 8.210 nan 0.000 0.398 94 L N 0.359 121.603 121.223 0.034 0.000 2.129 94 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 94 L C 2.530 179.419 176.870 0.032 0.000 1.087 94 L CA 1.656 56.515 54.840 0.033 0.000 0.757 94 L CB -1.090 40.984 42.059 0.025 0.000 0.896 94 L HN 0.428 nan 8.230 nan 0.000 0.434 95 G N -1.641 107.178 108.800 0.032 0.000 2.396 95 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 95 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 95 G C 1.556 176.475 174.900 0.031 0.000 1.166 95 G CA 0.842 45.959 45.100 0.030 0.000 0.793 95 G HN 0.207 nan 8.290 nan 0.000 0.533 96 T N 0.577 115.152 114.554 0.035 0.000 2.684 96 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 96 T C 2.523 177.248 174.700 0.041 0.000 1.036 96 T CA 1.465 63.587 62.100 0.037 0.000 1.148 96 T CB -0.114 68.779 68.868 0.041 0.000 0.863 96 T HN 0.111 nan 8.240 nan 0.000 0.436 97 R N 1.265 121.795 120.500 0.050 0.000 2.115 97 R HA 0.194 4.534 4.340 -0.000 0.000 0.230 97 R C 2.309 178.634 176.300 0.041 0.000 1.111 97 R CA 1.368 57.504 56.100 0.060 0.000 0.976 97 R CB -1.028 29.316 30.300 0.075 0.000 0.870 97 R HN 0.394 nan 8.270 nan 0.000 0.445 98 A N 0.203 123.043 122.820 0.033 0.000 1.968 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 98 A C 1.998 179.591 177.584 0.014 0.000 1.169 98 A CA 1.170 53.220 52.037 0.021 0.000 0.638 98 A CB -0.548 18.463 19.000 0.020 0.000 0.812 98 A HN 0.319 nan 8.150 nan 0.000 0.446 99 L N -0.008 121.225 121.223 0.017 0.000 2.046 99 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 99 L C 2.375 179.249 176.870 0.007 0.000 1.077 99 L CA 2.427 57.274 54.840 0.012 0.000 0.747 99 L CB -0.749 41.319 42.059 0.015 0.000 0.896 99 L HN 0.513 nan 8.230 nan 0.000 0.432 100 Q N -0.374 119.433 119.800 0.010 0.000 2.016 100 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 100 Q C 2.282 178.270 176.000 -0.020 0.000 0.978 100 Q CA 2.067 57.870 55.803 -0.000 0.000 0.833 100 Q CB -0.307 28.439 28.738 0.013 0.000 0.895 100 Q HN 0.568 nan 8.270 nan 0.000 0.427 101 I N 1.350 121.907 120.570 -0.023 0.000 2.290 101 I HA -0.351 3.819 4.170 -0.000 0.000 0.253 101 I C 2.577 178.678 176.117 -0.027 0.000 1.112 101 I CA 1.505 62.784 61.300 -0.036 0.000 1.377 101 I CB -0.742 37.244 38.000 -0.024 0.000 1.060 101 I HN 0.279 nan 8.210 nan 0.000 0.428 102 S N 0.589 116.280 115.700 -0.015 0.000 2.428 102 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 102 S C 1.579 176.171 174.600 -0.013 0.000 1.014 102 S CA 0.634 58.827 58.200 -0.011 0.000 0.957 102 S CB -0.237 62.960 63.200 -0.004 0.000 0.784 102 S HN 0.448 nan 8.310 nan 0.000 0.499 103 M N 2.096 121.687 119.600 -0.016 0.000 3.007 103 M HA 0.316 4.796 4.480 -0.000 0.000 0.288 103 M C -0.432 175.852 176.300 -0.026 0.000 1.246 103 M CA -0.241 55.049 55.300 -0.017 0.000 1.040 103 M CB -0.258 32.335 32.600 -0.012 0.000 1.254 103 M HN 0.204 nan 8.290 nan 0.000 0.517 104 N N 0.305 118.985 118.700 -0.032 0.000 2.721 104 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 104 N C -0.267 175.206 175.510 -0.062 0.000 1.072 104 N CA 0.851 53.875 53.050 -0.043 0.000 0.710 104 N CB -1.055 37.412 38.487 -0.033 0.000 0.993 104 N HN 0.559 nan 8.380 nan 0.000 0.547 105 A N 0.480 123.254 122.820 -0.077 0.000 2.302 105 A HA 0.626 4.946 4.320 -0.000 0.000 0.285 105 A C -1.721 175.759 177.584 -0.173 0.000 1.105 105 A CA -1.046 50.928 52.037 -0.107 0.000 0.816 105 A CB 0.581 19.523 19.000 -0.096 0.000 1.067 105 A HN 0.000 nan 8.150 nan 0.000 0.489 106 P HA 0.328 nan 4.420 nan 0.000 0.272 106 P C -0.519 176.464 177.300 -0.529 0.000 1.223 106 P CA -0.082 62.831 63.100 -0.313 0.000 0.784 106 P CB 0.706 32.217 31.700 -0.314 0.000 0.923 107 V N 1.655 121.297 119.914 -0.453 0.000 2.975 107 V HA 0.329 4.449 4.120 -0.000 0.000 0.318 107 V C 0.665 176.517 176.094 -0.403 0.000 1.077 107 V CA -0.168 61.840 62.300 -0.488 0.000 1.000 107 V CB 1.247 32.962 31.823 -0.181 0.000 1.066 107 V HN 0.444 nan 8.190 nan 0.000 0.452 108 F N 0.479 120.431 119.950 0.003 0.000 2.706 108 F HA 0.438 4.965 4.527 0.000 0.000 0.313 108 F C 0.202 176.004 175.800 0.003 0.000 1.096 108 F CA 0.059 58.061 58.000 0.003 0.000 1.219 108 F CB 0.946 39.948 39.000 0.003 0.000 1.051 108 F HN 0.170 nan 8.300 nan 0.000 0.568 109 V N -0.231 119.799 119.914 0.194 0.000 3.046 109 V HA 0.202 4.322 4.120 -0.000 0.000 0.316 109 V C -0.575 175.558 176.094 0.064 0.000 1.104 109 V CA -1.045 61.329 62.300 0.123 0.000 1.006 109 V CB 2.359 34.251 31.823 0.115 0.000 1.058 109 V HN -0.106 nan 8.190 nan 0.000 0.440 110 D N 2.313 122.741 120.400 0.047 0.000 2.401 110 D HA 0.088 4.728 4.640 -0.000 0.000 0.254 110 D C -0.479 175.834 176.300 0.023 0.000 1.192 110 D CA -0.350 53.668 54.000 0.030 0.000 0.885 110 D CB 1.142 41.957 40.800 0.025 0.000 1.147 110 D HN 0.114 nan 8.370 nan 0.000 0.478 111 L N 4.790 126.021 121.223 0.015 0.000 2.451 111 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 111 L C 1.091 177.966 176.870 0.009 0.000 1.258 111 L CA 0.404 55.251 54.840 0.010 0.000 1.132 111 L CB -0.879 41.181 42.059 0.002 0.000 1.361 111 L HN 0.320 nan 8.230 nan 0.000 0.438 112 E N 2.098 122.304 120.200 0.011 0.000 3.187 112 E HA 0.160 4.510 4.350 -0.000 0.000 0.297 112 E C 1.342 177.946 176.600 0.006 0.000 1.515 112 E CA 0.505 56.910 56.400 0.009 0.000 1.641 112 E CB -0.227 29.478 29.700 0.009 0.000 1.314 112 E HN 0.828 nan 8.360 nan 0.000 0.462 113 G N 0.877 109.680 108.800 0.005 0.000 2.234 113 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 113 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 113 G C 0.272 175.173 174.900 0.002 0.000 0.997 113 G CA -0.389 44.713 45.100 0.003 0.000 0.623 113 G HN 0.329 nan 8.290 nan 0.000 0.514 114 E N 0.817 121.019 120.200 0.004 0.000 2.398 114 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 114 E C 1.550 178.151 176.600 0.001 0.000 1.046 114 E CA 0.936 57.338 56.400 0.004 0.000 0.908 114 E CB 1.036 30.741 29.700 0.007 0.000 0.963 114 E HN 0.547 nan 8.360 nan 0.000 0.431 115 T N -1.834 112.720 114.554 -0.000 0.000 2.975 115 T HA 0.051 4.401 4.350 -0.000 0.000 0.257 115 T C 0.299 174.998 174.700 -0.003 0.000 1.003 115 T CA -0.338 61.760 62.100 -0.003 0.000 0.932 115 T CB 0.209 69.075 68.868 -0.003 0.000 1.087 115 T HN 0.274 nan 8.240 nan 0.000 0.512 116 D N 2.227 122.627 120.400 0.000 0.000 2.274 116 D HA 0.371 5.011 4.640 -0.000 0.000 0.239 116 D C -1.682 174.620 176.300 0.003 0.000 1.104 116 D CA -2.303 51.698 54.000 0.002 0.000 0.840 116 D CB 1.838 42.640 40.800 0.003 0.000 1.100 116 D HN -0.142 nan 8.370 nan 0.000 0.477 117 P HA -0.166 nan 4.420 nan 0.000 0.215 117 P C 1.438 178.744 177.300 0.011 0.000 1.157 117 P CA 0.511 63.613 63.100 0.004 0.000 0.874 117 P CB 0.103 31.804 31.700 0.003 0.000 0.790 118 L N -0.241 120.989 121.223 0.011 0.000 2.012 118 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 118 L C 2.329 179.209 176.870 0.017 0.000 1.073 118 L CA 1.920 56.769 54.840 0.015 0.000 0.748 118 L CB -0.967 41.100 42.059 0.013 0.000 0.891 118 L HN -0.220 nan 8.230 nan 0.000 0.431 119 R N -0.827 119.681 120.500 0.013 0.000 2.127 119 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 119 R C 2.106 178.417 176.300 0.018 0.000 1.134 119 R CA 1.469 57.578 56.100 0.014 0.000 0.975 119 R CB -0.205 30.101 30.300 0.010 0.000 0.865 119 R HN 0.378 nan 8.270 nan 0.000 0.447 120 I N 0.031 120.611 120.570 0.018 0.000 2.353 120 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 120 I C 2.313 178.453 176.117 0.038 0.000 1.119 120 I CA 1.035 62.349 61.300 0.023 0.000 1.417 120 I CB -1.266 36.742 38.000 0.014 0.000 1.078 120 I HN 0.132 nan 8.210 nan 0.000 0.421 121 A N 0.044 122.886 122.820 0.037 0.000 1.969 121 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 121 A C 2.353 179.965 177.584 0.047 0.000 1.169 121 A CA 1.331 53.398 52.037 0.051 0.000 0.635 121 A CB -0.421 18.605 19.000 0.044 0.000 0.810 121 A HN 0.340 nan 8.150 nan 0.000 0.445 122 M N -1.404 118.217 119.600 0.034 0.000 2.288 122 M HA -0.035 4.445 4.480 -0.000 0.000 0.266 122 M C 2.182 178.499 176.300 0.029 0.000 1.072 122 M CA 1.190 56.507 55.300 0.028 0.000 1.132 122 M CB -0.103 32.508 32.600 0.019 0.000 1.386 122 M HN 0.392 nan 8.290 nan 0.000 0.432 123 K N 0.822 121.241 120.400 0.032 0.000 2.026 123 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 123 K C 1.620 178.248 176.600 0.046 0.000 1.048 123 K CA 1.600 57.908 56.287 0.035 0.000 0.929 123 K CB 0.011 32.533 32.500 0.035 0.000 0.713 123 K HN 0.314 nan 8.250 nan 0.000 0.439 124 E N 0.388 120.628 120.200 0.067 0.000 2.147 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 124 E C 1.929 178.557 176.600 0.048 0.000 1.005 124 E CA 1.548 57.999 56.400 0.086 0.000 0.810 124 E CB -0.117 29.672 29.700 0.148 0.000 0.736 124 E HN 0.242 nan 8.360 nan 0.000 0.460 125 L N -0.294 120.951 121.223 0.037 0.000 2.249 125 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 125 L C 2.070 178.949 176.870 0.014 0.000 1.090 125 L CA 1.479 56.333 54.840 0.022 0.000 0.802 125 L CB -0.154 41.919 42.059 0.024 0.000 0.947 125 L HN -0.015 nan 8.230 nan 0.000 0.453 126 A N -0.338 122.493 122.820 0.018 0.000 1.968 126 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 126 A C 1.958 179.547 177.584 0.009 0.000 1.169 126 A CA 1.499 53.544 52.037 0.012 0.000 0.638 126 A CB -0.494 18.514 19.000 0.014 0.000 0.812 126 A HN 0.634 nan 8.150 nan 0.000 0.446 127 E N -0.843 119.365 120.200 0.013 0.000 2.479 127 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 127 E C -0.147 176.449 176.600 -0.007 0.000 1.049 127 E CA -0.237 56.168 56.400 0.008 0.000 0.870 127 E CB 0.231 29.942 29.700 0.018 0.000 0.944 127 E HN 0.142 nan 8.360 nan 0.000 0.492 128 K N 0.763 121.157 120.400 -0.010 0.000 3.230 128 K HA -0.158 4.162 4.320 -0.000 0.000 0.285 128 K C -0.292 176.273 176.600 -0.058 0.000 1.196 128 K CA 0.644 56.914 56.287 -0.028 0.000 0.838 128 K CB -1.331 31.153 32.500 -0.026 0.000 1.262 128 K HN 0.154 nan 8.250 nan 0.000 0.492 129 K N 0.135 120.498 120.400 -0.062 0.000 2.684 129 K HA 0.259 4.579 4.320 -0.000 0.000 0.215 129 K C 0.471 176.923 176.600 -0.247 0.000 1.073 129 K CA -0.144 56.050 56.287 -0.154 0.000 1.197 129 K CB 0.200 32.640 32.500 -0.100 0.000 0.955 129 K HN 0.193 nan 8.250 nan 0.000 0.473 130 I N 3.767 124.252 120.570 -0.142 0.000 2.306 130 I HA 0.109 4.279 4.170 -0.000 0.000 0.288 130 I C -2.014 174.020 176.117 -0.139 0.000 1.036 130 I CA -2.073 59.158 61.300 -0.115 0.000 1.221 130 I CB 1.405 39.400 38.000 -0.008 0.000 1.385 130 I HN -0.129 nan 8.210 nan 0.000 0.472 131 P HA 0.323 nan 4.420 nan 0.000 0.225 131 P C -0.795 176.469 177.300 -0.060 0.000 1.830 131 P CA 0.099 63.106 63.100 -0.155 0.000 1.051 131 P CB 0.122 31.690 31.700 -0.221 0.000 1.929 132 L N 1.051 122.257 121.223 -0.028 0.000 2.327 132 L HA 0.642 4.982 4.340 -0.000 0.000 0.258 132 L C -0.275 176.599 176.870 0.007 0.000 1.024 132 L CA -1.342 53.498 54.840 0.001 0.000 0.825 132 L CB 2.609 44.681 42.059 0.020 0.000 1.386 132 L HN -0.160 nan 8.230 nan 0.000 0.417 133 V N 1.712 121.633 119.914 0.012 0.000 2.769 133 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 133 V C -0.416 175.693 176.094 0.025 0.000 1.061 133 V CA -0.485 61.829 62.300 0.023 0.000 0.931 133 V CB 2.469 34.296 31.823 0.007 0.000 1.010 133 V HN 0.444 nan 8.190 nan 0.000 0.433 134 I N 4.248 124.853 120.570 0.059 0.000 2.312 134 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 134 I C 0.242 176.381 176.117 0.035 0.000 1.008 134 I CA -0.293 61.037 61.300 0.051 0.000 1.226 134 I CB 1.058 39.100 38.000 0.070 0.000 1.371 134 I HN 0.526 nan 8.210 nan 0.000 0.468 135 R N 7.211 127.669 120.500 -0.069 0.000 2.207 135 R HA 0.396 4.736 4.340 -0.000 0.000 0.334 135 R C -0.593 175.546 176.300 -0.268 0.000 1.013 135 R CA -0.593 55.380 56.100 -0.210 0.000 0.858 135 R CB 0.653 30.696 30.300 -0.429 0.000 1.094 135 R HN 0.547 nan 8.270 nan 0.000 0.457 136 R N 4.577 124.993 120.500 -0.140 0.000 2.210 136 R HA 0.120 4.460 4.340 -0.000 0.000 0.338 136 R C -0.865 175.355 176.300 -0.134 0.000 1.062 136 R CA -0.328 55.733 56.100 -0.066 0.000 0.902 136 R CB 0.583 30.923 30.300 0.066 0.000 1.050 136 R HN 0.521 nan 8.270 nan 0.000 0.461 137 Y N 2.774 123.145 120.300 0.118 0.000 2.319 137 Y HA 0.157 4.707 4.550 0.000 0.000 0.328 137 Y C 1.004 176.972 175.900 0.113 0.000 1.133 137 Y CA -0.434 57.752 58.100 0.143 0.000 1.265 137 Y CB 0.637 39.160 38.460 0.105 0.000 1.218 137 Y HN 0.283 nan 8.280 nan 0.000 0.508 138 L N 4.806 126.187 121.223 0.263 0.000 2.468 138 L HA 0.212 4.552 4.340 -0.000 0.000 0.254 138 L C -1.270 175.688 176.870 0.148 0.000 1.171 138 L CA -1.725 53.214 54.840 0.165 0.000 0.809 138 L CB 0.347 42.478 42.059 0.119 0.000 1.155 138 L HN 0.483 nan 8.230 nan 0.000 0.473 139 P HA -0.132 nan 4.420 nan 0.000 0.219 139 P C 0.523 177.859 177.300 0.059 0.000 1.150 139 P CA 0.834 63.974 63.100 0.068 0.000 0.814 139 P CB -0.045 31.684 31.700 0.048 0.000 0.787 140 D N -1.178 119.259 120.400 0.061 0.000 2.358 140 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 140 D C 1.424 177.761 176.300 0.063 0.000 1.094 140 D CA 0.706 54.736 54.000 0.051 0.000 0.907 140 D CB -0.892 39.932 40.800 0.040 0.000 0.893 140 D HN 0.257 nan 8.370 nan 0.000 0.528 141 G N -0.201 108.656 108.800 0.095 0.000 2.258 141 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.233 141 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.233 141 G C 0.451 175.478 174.900 0.211 0.000 1.006 141 G CA 0.351 45.527 45.100 0.127 0.000 0.620 141 G HN 0.904 nan 8.290 nan 0.000 0.511 142 S N 0.522 116.309 115.700 0.146 0.000 2.603 142 S HA 0.790 5.260 4.470 -0.000 0.000 0.268 142 S C -0.129 174.574 174.600 0.172 0.000 1.317 142 S CA 0.331 58.581 58.200 0.083 0.000 1.012 142 S CB 1.293 64.479 63.200 -0.024 0.000 0.926 142 S HN 1.759 nan 8.310 nan 0.000 0.539 143 F N -1.604 118.377 119.950 0.052 0.000 2.626 143 F HA 0.807 5.334 4.527 0.000 0.000 0.311 143 F C -0.887 174.891 175.800 -0.035 0.000 1.088 143 F CA -1.095 56.883 58.000 -0.037 0.000 0.949 143 F CB 1.151 40.037 39.000 -0.189 0.000 1.322 143 F HN 0.615 nan 8.300 nan 0.000 0.461 144 E N 0.805 121.192 120.200 0.311 0.000 2.288 144 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 144 E C -1.762 174.998 176.600 0.266 0.000 0.885 144 E CA -1.070 55.480 56.400 0.251 0.000 0.767 144 E CB 2.444 32.319 29.700 0.291 0.000 1.220 144 E HN 0.506 nan 8.360 nan 0.000 0.427 145 D N 1.503 121.968 120.400 0.107 0.000 2.344 145 D HA 0.318 4.958 4.640 -0.000 0.000 0.239 145 D C -1.236 174.982 176.300 -0.137 0.000 1.064 145 D CA -0.237 53.795 54.000 0.053 0.000 0.829 145 D CB 0.663 41.480 40.800 0.029 0.000 1.129 145 D HN 0.196 nan 8.370 nan 0.000 0.506 146 W N 1.466 122.759 121.300 -0.012 0.000 2.587 146 W HA 0.357 5.017 4.660 -0.000 0.000 0.324 146 W C 0.415 176.920 176.519 -0.025 0.000 1.040 146 W CA -0.843 56.492 57.345 -0.016 0.000 1.222 146 W CB 1.314 30.767 29.460 -0.012 0.000 1.381 146 W HN 0.192 nan 8.180 nan 0.000 0.483 147 S N 0.679 116.474 115.700 0.158 0.000 2.610 147 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 147 S C 0.608 175.272 174.600 0.106 0.000 1.274 147 S CA -0.757 57.495 58.200 0.087 0.000 1.023 147 S CB 1.480 64.690 63.200 0.017 0.000 0.962 147 S HN 0.351 nan 8.310 nan 0.000 0.523 148 V N 2.271 122.219 119.914 0.057 0.000 2.287 148 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 148 V C 2.615 178.725 176.094 0.028 0.000 1.053 148 V CA 2.413 64.737 62.300 0.040 0.000 1.027 148 V CB -1.374 30.459 31.823 0.016 0.000 0.646 148 V HN 0.974 nan 8.190 nan 0.000 0.447 149 E N -0.208 119.994 120.200 0.004 0.000 2.147 149 E HA -0.325 4.025 4.350 -0.000 0.000 0.199 149 E C 2.225 178.831 176.600 0.011 0.000 1.005 149 E CA 1.910 58.304 56.400 -0.010 0.000 0.810 149 E CB -0.133 29.549 29.700 -0.030 0.000 0.736 149 E HN 0.753 nan 8.360 nan 0.000 0.460 150 E N 0.096 120.323 120.200 0.045 0.000 2.250 150 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 150 E C 0.139 176.796 176.600 0.095 0.000 0.986 150 E CA -0.118 56.325 56.400 0.071 0.000 0.849 150 E CB 0.274 30.050 29.700 0.126 0.000 0.797 150 E HN 0.101 nan 8.360 nan 0.000 0.482 151 L N 2.254 123.540 121.223 0.105 0.000 2.462 151 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 151 L C -0.145 176.696 176.870 -0.047 0.000 1.166 151 L CA -0.412 54.448 54.840 0.034 0.000 0.880 151 L CB 0.521 42.595 42.059 0.025 0.000 1.142 151 L HN 0.176 nan 8.230 nan 0.000 0.473 152 I N 4.139 124.614 120.570 -0.159 0.000 2.556 152 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 152 I C 0.160 176.256 176.117 -0.035 0.000 1.114 152 I CA 0.412 61.600 61.300 -0.186 0.000 1.418 152 I CB 1.117 38.774 38.000 -0.572 0.000 1.394 152 I HN 0.157 nan 8.210 nan 0.000 0.552 153 V N 6.503 126.420 119.914 0.005 0.000 2.288 153 V HA 0.313 4.433 4.120 -0.000 0.000 0.266 153 V C -0.088 176.044 176.094 0.063 0.000 1.048 153 V CA -0.308 62.014 62.300 0.037 0.000 0.842 153 V CB 0.574 32.407 31.823 0.017 0.000 1.064 153 V HN 0.653 nan 8.190 nan 0.000 0.472 154 D N 0.000 120.465 120.400 0.108 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 154 D CA 0.000 54.045 54.000 0.075 0.000 0.868 154 D CB 0.000 40.872 40.800 0.119 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683